MMsINC Database Search


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MMsINC code: MMs02469396

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(C(=N)Cc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O/c1-11-5-7-12(8-6-11)15(18)14(16)10-13-4-2-3-9-17-13/h2-9,16H,10H2,1H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0793 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.41997	SlogP: 2.83516	Reactive groups: 1

Topological Properties
Globularity: 0.0505017	Sterimol/B1: 2.69475	Sterimol/B2: 3.09204	Sterimol/B3: 3.47585
Sterimol/B4: 6.16232	Sterimol/L: 15.2729

Surface and Volume Properties
Accessible surface: 480.01	Positive charged surface: 290.782	Negative charged surface: 189.228	Volume: 243.25
Hydrophobic surface: 400.744	Hydrophilic surface: 79.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.